[1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol

C23H28F3N7O — CID 164544558

About [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol

[1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol (PubChem CID 164544558) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol
• PubChem CID: 164544558
• Molecular Formula: C23H28F3N7O
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.23
• IUPAC Name: [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol
• SMILES: OCC1CCN(c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3n2)CC1
• InChI: InChI=1S/C23H28F3N7O/c24-23(25,26)18-12-29-22(30-15-2-1-7-27-10-15)32-20(18)17-11-28-21-16(17)3-4-19(31-21)33-8-5-14(13-34)6-9-33/h3-4,11-12,14-15,27,34H,1-2,5-10,13H2,(H,28,31)(H,29,30,32)/t15-/m0/s1
• InChIKey: SHXKIOBSPSXFFJ-HNNXBMFYSA-N
• XLogP: 3.41
• TPSA: 101.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol?

The IUPAC name of [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol (CID 164544558) is [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol.

What is the SMILES notation for [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol?

The canonical SMILES for [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol is OCC1CCN(c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3n2)CC1.

What is the InChIKey of [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol?

The InChIKey is SHXKIOBSPSXFFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28F3N7O/c24-23(25,26)18-12-29-22(30-15-2-1-7-27-10-15)32-20(18)17-11-28-21-16(17)3-4-19(31-21)33-8-5-14(13-34)6-9-33/h3-4,11-12,14-15,27,34H,1-2,5-10,13H2,(H,28,31)(H,29,30,32)/t15-/m0/s1.

What are the key properties of [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol?

[1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol has a molecular weight of 475.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 164544558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).